CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199131_p0 (2542070)

Formula C₁₅H₂₁N₇O₅

MW 379.38

InChIKey XEKZPJHKLWLEEV-TUYYPVFXNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 12

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -5.51

logP -1.2667

PSA 180.67

MR 94.7232

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.41588

PM7_Total_Energy_ev -4904.65588

PM7_Electronic_Energy_ev -40019.68638

PM7_Dipole_Debye 2.83542

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.222

PM7_LUMO_Energy_ev -0.648

PM7_COSMO_Area_square_ang 356.03

PM7_COSMO_Volue_cubic_ang 421.9

PM7_Electron_Affinity_ev 0.648

PM7_Ionization_Energy_ev 9.222

PM7_Energy_Gap_ev 8.574

PM7_Global_Hardness_ev 4.287

PM7_Global_Softness_ev 0.2332633543270352

PM7_Chemical_Potential_ev -4.935

PM7_Electronigativity_ev 4.935

PM7_Back_Donation_Energy_ev -1.07175

PM7_Electrophilicity_ev 2.84047410776767

OPENEYE_Name (2~{S},4~{R})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methylamino]pyrrolidine-2-carboxylic acid

SMILES c1nc2c(c(n1)N)ncn2C3C(C(C(O3)CNC4CC(NC4)C(=O)O)O)O

Canonical_SMILES O[C@@H]1[C@@H](CN[C@H]2CN[C@@H](C2)C(=O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N

InChI 1/C15H21N7O5/c16-12-9-13(20-4-19-12)22(5-21-9)14-11(24)10(23)8(27-14)3-17-6-1-7(15(25)26)18-2-6/h4-8,10-11,14,17-18,23-24H,1-3H2,(H,25,26)(H2,16,19,20)/f/h25H,16H2

InChI_3D 1S/C15H21N7O5/c16-12-9-13(20-4-19-12)22(5-21-9)14-11(24)10(23)8(27-14)3-17-6-1-7(15(25)26)18-2-6/h4-8,10-11,14,17-18,23-24H,1-3H2,(H,25,26)(H2,16,19,20)/t6-,7+,8-,10-,11-,14-/m1/s1

AuxInfo 1/1/N:7,8,15,1,2,10,9,13,3,11,12,5,4,14,6,21,22,20,17,16,18,19,26,27,23,25,24/E:(25,26)/F:7,8,15,1,2,10,9,13,3,11,12,5,4,14,6,21,22,20,17,16,18,19,26,27,25,23,24/rA:48cCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;;s6s7;s7s8;;s11;s11;s12;s13;d1s4;s1d5;d2s3;s2s4s14;s8s9;s5;s10s15;d6;s13s14;s6;s11;s12;s1;s2;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s15;s20;s21;s21;s22;s25;s26;s27;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-3.3196,-8.7775,0;-2.5097,-6.9613,0;-1.1975,-7.9147,0;-2.8173,-7.9128,0;-1.5082,-6.9625,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;.512,-5.6468,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;-2.0107,-8.5045,0;0,1,0;.2034,-6.598,0;-2.8219,-9.6448,0;1.1523,-2.9869,0;-4.3196,-8.7749,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-2.4573,-6.4641,0;-2.9988,-6.8577,0;-.9476,-8.3477,0;-.7409,-7.7111,0;-3.274,-7.7091,0;-1.5603,-6.4653,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;.9876,-5.8011,0;.0365,-5.4925,0;-2.0121,-9.0045,0;-.433,1.25,0;.433,1.25,0;.5381,-6.9694,0;-4.5707,-9.2072,0;3.3287,-5.9161,0;4.5074,-2.8213,0;

Duplicates CHEMBL5199131_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199131_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199131_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199131_p0.sdf

Formula	C₁₅H₂₁N₇O₅
MW	379.38
InChIKey	XEKZPJHKLWLEEV-TUYYPVFXNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	12
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-5.51
logP	-1.2667
PSA	180.67
MR	94.7232
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.41588
PM7_Total_Energy_ev	-4904.65588
PM7_Electronic_Energy_ev	-40019.68638
PM7_Dipole_Debye	2.83542
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.222
PM7_LUMO_Energy_ev	-0.648
PM7_COSMO_Area_square_ang	356.03
PM7_COSMO_Volue_cubic_ang	421.9
PM7_Electron_Affinity_ev	0.648
PM7_Ionization_Energy_ev	9.222
PM7_Energy_Gap_ev	8.574
PM7_Global_Hardness_ev	4.287
PM7_Global_Softness_ev	0.2332633543270352
PM7_Chemical_Potential_ev	-4.935
PM7_Electronigativity_ev	4.935
PM7_Back_Donation_Energy_ev	-1.07175
PM7_Electrophilicity_ev	2.84047410776767
OPENEYE_Name	(2~{S},4~{R})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methylamino]pyrrolidine-2-carboxylic acid
SMILES	c1nc2c(c(n1)N)ncn2C3C(C(C(O3)CNC4CC(NC4)C(=O)O)O)O
Canonical_SMILES	O[C@@H]1[C@@H](CN[C@H]2CN[C@@H](C2)C(=O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
InChI	1/C15H21N7O5/c16-12-9-13(20-4-19-12)22(5-21-9)14-11(24)10(23)8(27-14)3-17-6-1-7(15(25)26)18-2-6/h4-8,10-11,14,17-18,23-24H,1-3H2,(H,25,26)(H2,16,19,20)/f/h25H,16H2
InChI_3D	1S/C15H21N7O5/c16-12-9-13(20-4-19-12)22(5-21-9)14-11(24)10(23)8(27-14)3-17-6-1-7(15(25)26)18-2-6/h4-8,10-11,14,17-18,23-24H,1-3H2,(H,25,26)(H2,16,19,20)/t6-,7+,8-,10-,11-,14-/m1/s1
AuxInfo	1/1/N:7,8,15,1,2,10,9,13,3,11,12,5,4,14,6,21,22,20,17,16,18,19,26,27,23,25,24/E:(25,26)/F:7,8,15,1,2,10,9,13,3,11,12,5,4,14,6,21,22,20,17,16,18,19,26,27,25,23,24/rA:48cCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;;s6s7;s7s8;;s11;s11;s12;s13;d1s4;s1d5;d2s3;s2s4s14;s8s9;s5;s10s15;d6;s13s14;s6;s11;s12;s1;s2;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s15;s20;s21;s21;s22;s25;s26;s27;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-3.3196,-8.7775,0;-2.5097,-6.9613,0;-1.1975,-7.9147,0;-2.8173,-7.9128,0;-1.5082,-6.9625,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;.512,-5.6468,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;-2.0107,-8.5045,0;0,1,0;.2034,-6.598,0;-2.8219,-9.6448,0;1.1523,-2.9869,0;-4.3196,-8.7749,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-2.4573,-6.4641,0;-2.9988,-6.8577,0;-.9476,-8.3477,0;-.7409,-7.7111,0;-3.274,-7.7091,0;-1.5603,-6.4653,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;.9876,-5.8011,0;.0365,-5.4925,0;-2.0121,-9.0045,0;-.433,1.25,0;.433,1.25,0;.5381,-6.9694,0;-4.5707,-9.2072,0;3.3287,-5.9161,0;4.5074,-2.8213,0;
Duplicates	CHEMBL5199131_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199131_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199131_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199131_p0.sdf